(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide

C21H22BrN3O3S — CID 40822722

IUPAC(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide
SMILESO=C(Nc1cccc(Br)c1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H22BrN3O3S/c22-16-4-3-5-17(13-16)24-21(26)20(25-8-10-29(27,28)11-9-25)12-15-14-23-19-7-2-1-6-18(15)19/h1-7,13-14,20,23H,8-12H2,(H,24,26)/t20-/m1/s1
InChIKeyYNDKGQMEDXMNSR-HXUWFJFHSA-N
MW476.40 g/mol
LogP3.21
Rot. Bonds5

About (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide

(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide (PubChem CID 40822722) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide
PubChem CID40822722
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide
SMILESO=C(Nc1cccc(Br)c1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H22BrN3O3S/c22-16-4-3-5-17(13-16)24-21(26)20(25-8-10-29(27,28)11-9-25)12-15-14-23-19-7-2-1-6-18(15)19/h1-7,13-14,20,23H,8-12H2,(H,24,26)/t20-/m1/s1
InChIKeyYNDKGQMEDXMNSR-HXUWFJFHSA-N
XLogP3.21
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide
CID 3724529
(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 40562409
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoyl]-4-(trifluoromethyl)benzohydrazide
CID 3811997
N-(3-bromophenyl)-3-(1H-indol-3-yl)propanamide
CID 7732917
(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867
(2R)-2-amino-3-(1H-indol-3-yl)-N-(3-pyrazol-1-ylphenyl)propanamide;hydrochloride
CID 154912640
3-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N,N-dimethylbenzamide
CID 51339051
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
CID 79690011

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide (CID 40822722) is (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide is O=C(Nc1cccc(Br)c1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is YNDKGQMEDXMNSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c22-16-4-3-5-17(13-16)24-21(26)20(25-8-10-29(27,28)11-9-25)12-15-14-23-19-7-2-1-6-18(15)19/h1-7,13-14,20,23H,8-12H2,(H,24,26)/t20-/m1/s1.
What are the key properties of (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide?
(2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 476.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 40822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).